(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

C15H23N5O2 — CID 97413232

IUPAC(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]2N1C(C)=O
InChIInChI=1S/C15H23N5O2/c1-10(21)20-13(15(22)16-2)4-12-8-19(9-14(12)20)7-11-5-17-18(3)6-11/h5-6,12-14H,4,7-9H2,1-3H3,(H,16,22)/t12-,13-,14+/m0/s1
InChIKeyPLIIDEZHQLEZGJ-MELADBBJSA-N
MW305.38 g/mol
LogP-0.41
Rot. Bonds3

About (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 97413232) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID97413232
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]2N1C(C)=O
InChIInChI=1S/C15H23N5O2/c1-10(21)20-13(15(22)16-2)4-12-8-19(9-14(12)20)7-11-5-17-18(3)6-11/h5-6,12-14H,4,7-9H2,1-3H3,(H,16,22)/t12-,13-,14+/m0/s1
InChIKeyPLIIDEZHQLEZGJ-MELADBBJSA-N
XLogP-0.41
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3aR,6aR)-1-acetyl-5-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458086
(2R,3aR,6aR)-1-acetyl-5-benzyl-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155840819
(2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458131
1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-ol
CID 63282120
2-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]acetic acid
CID 64616119
(2R,3aR,6aR)-1-acetyl-5-(3,5-dimethylbenzoyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458109
(3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660803
4-methyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63722146
(2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 124809689
(2R,3aS,7aS)-N-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824850
methyl (6R)-6-methyl-4-[(1-methylpyrazol-4-yl)methyl]morpholine-2-carboxylate
CID 75426549
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CID 131002547

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 97413232) is (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is CNC(=O)[C@@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]2N1C(C)=O.
What is the InChIKey of (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is PLIIDEZHQLEZGJ-MELADBBJSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-10(21)20-13(15(22)16-2)4-12-8-19(9-14(12)20)7-11-5-17-18(3)6-11/h5-6,12-14H,4,7-9H2,1-3H3,(H,16,22)/t12-,13-,14+/m0/s1.
What are the key properties of (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 305.38 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 97413232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).